N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide

C12H22BrNO — CID 114758463

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCC1(CCBr)CC1
InChIInChI=1S/C12H22BrNO/c1-4-11(2,3)10(15)14-9-12(5-6-12)7-8-13/h4-9H2,1-3H3,(H,14,15)
InChIKeyPHSQUXFGDYOKOB-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.10
Rot. Bonds6

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide (PubChem CID 114758463) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide
PubChem CID114758463
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCC1(CCBr)CC1
InChIInChI=1S/C12H22BrNO/c1-4-11(2,3)10(15)14-9-12(5-6-12)7-8-13/h4-9H2,1-3H3,(H,14,15)
InChIKeyPHSQUXFGDYOKOB-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide (CID 114758463) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCC1(CCBr)CC1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide?
The InChIKey is PHSQUXFGDYOKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-4-11(2,3)10(15)14-9-12(5-6-12)7-8-13/h4-9H2,1-3H3,(H,14,15).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide has a molecular weight of 276.22 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 114758463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).